The METLIN small molecule dataset for machine learning-based retention time prediction

The METLIN Small Molecule Retention Time (SMRT) dataset

The METLIN SMRT is a reverse-phase retention time dataset covering a total of 80,038 small molecules. The SMRT dataset includes, for each molecule, the retention time (in seconds), the PubChem number, the molfiles containing the structure (SDF format), and molecular descriptors and extended connectivity fingerprints (ECFP) calculated with Dragon 7 (Kode Chemoinformatics, Pisa, Italy).

The SMRT is a freely available resource. Use and redistribution of the data, in whole or in part, requires explicit acknowledgment of the source material and the original publication:

Domingo-Almenara, X. et al. The METLIN small molecule dataset for machine learning-based retention time prediction. Nature Communications (2019) DOI: 10.1038/s41467-019-13680-7